N-(2,3-dihydroxypropyl)-2-(3-fluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase ID: 488717
• Molecular Formular: C15H17FN2O5
• Molecular Mass: 324.3042832
• Monoisotopic Mass: 324.11214987
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(C(=O)c1coc(n1)COc1cccc(c1)F)C)O
• InChI: InChI=1S/C15H17FN2O5/c1-18(6-11(20)7-19)15(21)13-8-23-14(17-13)9-22-12-4-2-3-10(16)5-12/h2-5,8,11,19-20H,6-7,9H2,1H3
• InChIKey: NSHYYPONRZWHJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydroxypropyl)-2-(3-fluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-(2,3-dihydroxypropyl)-2-(3-fluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• Synonyms: N-(2,3-dihydroxypropyl)-2-[(3-fluorophenoxy)methyl]-N-methyl-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.98253
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.061213233
• LogD (pH = 7.4): 0.061213125
• Log P: 0.061213236
• Molar Refractivity: 78.1412 cm^3
• Polarizability: 29.734533 Å^3
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.51
• LOG S: -1.58
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 7